PC-Compounds ::= { { id { id cid 57475900 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { s, f, f, f, f, f, f, f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 15, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 14, 14, 15, 15, 15, 16, 17, 18, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 12, 13, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20, 19, 19, 21, 22, 19, 23, 24, 17, 18, 20, 25, 26, 27, 23, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 4834, 10, -3 }, { 60201, 10, -4 }, { 40638, 10, -4 }, { 6228, 10, -3 }, { 42717, 10, -4 }, { 64359, 10, -4 }, { 44796, 10, -4 }, { 58736, 10, -4 }, { 66438, 10, -4 }, { 46875, 10, -4 }, { 46261, 10, -4 }, { 58122, 10, -4 }, { 38559, 10, -4 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 50419, 10, -4 }, { 52498, 10, -4 }, { 54578, 10, -4 }, { 3675, 10, -3 }, { 56657, 10, -4 }, { 2866, 10, -3 }, { 2057, 10, -3 }, { 2366, 10, -3 }, { 39538, 10, -4 }, { 2, 10, 0 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 14674, 10, -4 }, { 20016, 10, -4 }, { 44554, 10, -4 }, { 43182, 10, -4 }, { 34522, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 9218, 10, -4 }, { 1515, 10, -4 }, { -2643, 10, -4 }, { -8266, 10, -4 }, { -12425, 10, -4 }, { -18048, 10, -4 }, { -22206, 10, -4 }, { -3969, 10, -3 }, { -27829, 10, -4 }, { -31988, 10, -4 }, { 18999, 10, -4 }, { 11297, 10, -4 }, { 7138, 10, -4 }, { 16211, 10, -4 }, { 316, 10, -2 }, { -564, 10, -4 }, { -10346, 10, -4 }, { -20127, 10, -4 }, { 22089, 10, -4 }, { -29908, 10, -4 }, { 6211, 10, -4 }, { 22089, 10, -4 }, { 316, 10, -2 }, { 3969, 10, -3 }, { 1211, 10, -4 }, { 385, 10, -4 }, { 7288, 10, -4 }, { 20173, 10, -4 }, { 36616, 10, -4 }, { 36046, 10, -4 }, { 44706, 10, -4 }, { 43334, 10, -4 }, { 6581, 10, -4 }, { -1889, 10, -4 }, { -4158, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 22 }, aid2 { 19, 22, 19, 23, 23 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 587, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07331C04000000000000000000000000001600000000000 00000000000000018000001F04000000000800C142142F90170C1002A0001027647040802D1112 A00940001830008048000008001000000800028000200000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-ethyl-3-methyl-imidazol-3-ium-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-ethyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-ethyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-ethyl-3-methyl-imidazol-3-ium-2-yl) 1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (1-ethyl-3-methyl-imidazol-3-ium-2-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H10F9N2O3S/c1-3-21-5-4-20(2)6(21)24-25(22,23)1 0(18,19)8(13,14)7(11,12)9(15,16)17/h4-5H,3H2,1-2H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UUNQYGBFFGOECC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.02684182" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H10F9N2O3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C[N+](=C1OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C[N+](=C1OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 606, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.02684182" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }